(1S,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 646722
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1cnc(nc1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H30N4OS/c1-2-25-19-20-9-16(10-21-19)13-22-11-15-3-4-18(22)14-23(12-15)17-5-7-24-8-6-17/h9-10,15,17-18H,2-8,11-14H2,1H3/t15-,18-/m1/s1
• InChIKey: XVOJPDGDQOVTFM-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[2-(ethylthio)-5-pyrimidinyl]methyl}-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3551912
• LogD (pH = 7.4): 0.6125835
• Log P: 1.9295572
• 摩尔折射率: 105.1147 cm^3
• 极化性: 40.794456 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.62
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5